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Entry
CA00887                                                            
Classification
Carotenoid Name
Apo-10'-bixinal
IUPAC name Methyl-(9Z)-10'-oxo-6,10'-diapocaroten-6-oate
Formula
C20H24O3
Molecular Weight 
312.392 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one aldehyde and one carboxylic acid methyl ester (9 in total)
Number of
conjugated multiple bonds 
9 including one aldehyde and one carboxylic acid methyl ester (9 in total)
Isomers 
InChI

InChIKey

Canonical SMILES

XLogP
4.904
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
0
Complexity of molecule
0.000
Number of heavy atoms
23
TPSA
(Topological Polar Surface Area) 
43.370 Å2
Reaction
Pathway
Major carotenoid information

Minor carotenoid information

Source organisms
Bixa orellana (Ref.68, Ref.138, Ref.144) - Land plant: Bixaceae (Streptophyta - Bixaceae)
References
  • Ref.68: Haberli, Adrian; Pfander, Hanspeter, Helvetica Chimica Acta (1999), 82(5), 696-706., "Synthesis of bixin and three minor carotenoids from annatto (Bixa orellana)".
  • Ref.138: Mercadante, A. Z.; Steck, A.; Pfander, H., Phytochemistry (1997), 46(8), 1379-1383., "Carotenoids from annatto. Part 3. Isolation and structure elucidation of minor carotenoids from annatto (Bixa orellana L.) seeds".
  • Ref.144: Mercadante, Adriana Zerlotti, ACS Symposium Series (2001), 775(Chemistry and Physiology of Selected Food Colorants), 92-101, "Composition of carotenoids from annatto".
    • CAS
    201996-43-2
    Links to other DB
    KNApSAcK: C00023151

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